CID 6540421

Cob(ii)yrinic acid

Structural Information

Molecular Formula
C45H60N4O14
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)C)[C@H](C3(C)C)CCC(=O)O)N2)CCC(=O)O)(C)CC(=O)O
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey
FJDBIDBCPIOVPG-FVLIVPSMSA-N
Compound name
3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

15
Patents

880.4106 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.41788 278.6
[M+Na]+ 903.39982 282.2
[M+NH4]+ 898.44442 281.2
[M+K]+ 919.37376 281.9
[M-H]- 879.40332 276.7
[M+Na-2H]- 901.38527 279.8
[M]+ 880.41005 279.9
[M]- 880.41115 279.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.